Changeset 16c7dd for tests/regression


Ignore:
Timestamp:
Sep 10, 2014, 7:10:26 PM (11 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
Children:
2528d8
Parents:
df9f20
git-author:
Frederik Heber <heber@…> (09/01/14 15:54:30)
git-committer:
Frederik Heber <heber@…> (09/10/14 19:10:26)
Message:

Removed FillVoidWithMolecule and FillWithMolecule actions.

Location:
tests/regression
Files:
14 deleted
4 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at

    rdf9f20 r16c7dd  
    2222
    2323AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
    24 AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz --change-box "10,0,10,0,0,10" --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
     24AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -B "10, 0., 10, 0, 0, 10" -l water.xyz --select-molecule-by-order -1 --fill-regular-grid --mesh-size 3 3 3 --mesh-offset "0.,0.,0." --min-distance "1." --DoRotate 0], 0, [stdout], [stderr])
    2525AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox_values.dat --bin-output-file waterbox_histogram.dat], 0, [stdout], [stderr])
    2626AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat], 0, [ignore], [ignore])
    … …  
    3333
    3434AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
    35 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz --change-box "10,0,10,0,0,10" --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
    36 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3  --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "5.,5.,5." --stretch "0.2,0.2,0.2" --select-shape-by-name "sphere1" --select-atoms-inside-volume --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
     35AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -B "10, 0., 10, 0, 0, 10" -l water.xyz --select-molecule-by-order -1 --fill-regular-grid --mesh-size 3 3 3 --mesh-offset "0.5,0.5,0.5" --min-distance "1." --DoRotate 0], 0, [stdout], [stderr])
     36AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3  --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "5.,5.,5.5" --stretch "0.2,0.2,0.2" --select-shape-by-name "sphere1" --select-atoms-inside-volume --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
    3737AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr])
    3838AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore])

  • tests/regression/Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at

    rdf9f20 r16c7dd  
    2727AT_KEYWORDS([analysis correlation dipole-correlation])
    2828AT_CHECK([../../molecuilder -i hydrogen.xyz -o xyz --add-atom 1 --domain-position "0,0,0"], 0, [stdout], [stderr])
    29 AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --fill-void hydrogen.xyz --distances "3.1,3.1,3.1" --DoRotate 0], 0, [stdout], [stderr])
     29AT_CHECK([../../molecuilder -i hydrogenbox.xyz -B "18.6, 0., 18.6, 0, 0, 18.6" -o xyz -l hydrogen.xyz --select-molecule-by-order -1 --fill-regular-grid --mesh-size 6 6 6 --mesh-offset "0.,0.,0." --DoRotate 0], 0, [stdout], [stderr])
    3030AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --select-molecules-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file hydrogenbox_values.dat --bin-output-file hydrogenbox_histogram.dat], 0, [stdout], [stderr])
    3131AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore])

  • tests/regression/Filling/testsuite-filling.at

    rdf9f20 r16c7dd  
    1818AT_BANNER([MoleCuilder - Filling in molecules])
    1919
    20 # filling box
    21 m4_include(Filling/FillWithMolecule/testsuite-fill-with-molecule.at)
    22 
    2320# suspend in water with certain density
    2421m4_include(Filling/SuspendInWater/testsuite-suspend-in-water.at)
    25 
    26 # filling box
    27 m4_include(Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at)
    28 
    29 # filling box with tenside
    30 m4_include(Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at)
    3122
    3223# fill surface

  • tests/regression/Makefile.am

    rdf9f20 r16c7dd  
    6969        $(srcdir)/Filling/FillSurface/testsuite-fill-surface-nowhere.at \
    7070        $(srcdir)/Filling/FillSurface/testsuite-fill-surface-sphere.at \
    71         $(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at \
    72         $(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at \
    7371        $(srcdir)/Filling/FillVolume/testsuite-fill-volume-cube.at \
    7472        $(srcdir)/Filling/FillVolume/testsuite-fill-volume-cylinder.at \
    … …  
    7674        $(srcdir)/Filling/FillVolume/testsuite-fill-volume-nowhere.at \
    7775        $(srcdir)/Filling/FillVolume/testsuite-fill-volume-sphere.at \
    78         $(srcdir)/Filling/FillWithMolecule/testsuite-fill-with-molecule.at \
    7976        $(srcdir)/Filling/RegularGrid/testsuite-fill-regular-grid.at \
    8077        $(srcdir)/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at \
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